Heey Ayomi Pabasara

It all depends on what your goals are. Typically, for 2D materials, people use a monolayer. But, using bulk material may also be appropriate if you're interested in ion intercalation in 2D systems, for example.

What are your goals for your simulations?

I need to analyze optical and electronic properties of the 2D perovkite materials. So, what would be better, monolayer or bulk material?

Here’s what I’d do and why - since you’re working with a 2D material, and monolayers differ from bulk in factors like quantum confinement, reduced dimensionality, surface interactions, etc., I’d go with monolayers. ~don’t forget to include enough vacuum in the z-direction to minimize interactions between periodic images.

Rgds,

Gabriel Vinicius

Could you please explain how you creat the monolayer from the bulk materials? Did you use materials studio any other software?

I used to use VESTA, but recently I came across Materials Studio and found it a lot easier and faster. You just import the bulk crystal structure, use the cleaving tool to select the plane direction and number of layers, and then add a vacuum, say 15–20 Å (there are tutorials available on YT showing how to do it). After that, the structure is ready for optimization using QE, VASP, etc.

I have access to VESTA only. Can I get that YT video link

I’ve learned so many stuff from the Nickel and Copper YouTube channel, especially about building monolayers on VESTA.

Check it out here:

https://www.youtube.com/watch?v=xg39_UjoSZU

Many thanks for this. Did you create a monolayer specifically for 2D perovskite materials using VESTA?

Glad to help! Well, it wasn't exactly a monolayer, nor was it for a 2D perovskite. Instead, it was a double layer for a 2D-like topological insulator. Technically speaking, it is the same work.

Ok thanks for the guidance.